!BIOSYM archive 3
PBC=ON
 Al/Fe substitutions in LaFeO3  perovskite                         -26922.657656
!DATE
PBC    7.4175    7.4175    7.4175   90.0000   90.0000   90.0000 (unknown)      
Fe       0.000000000    0.000000000    0.000000000 CORE 0      fe      Fe  1.971
Fe       0.000000000    0.000000000    3.708730685 CORE 0      fe      Fe  1.971
Fe       0.000000000    3.708730685    0.000000000 CORE 0      fe      Fe  1.971
Fe       0.000000000    3.708730685    3.708730685 CORE 0      fe      Fe  1.971
Fe       3.708730685    0.000000000    0.000000000 CORE 0      fe      Fe  1.971
Fe       3.708730685    0.000000000    3.708730685 CORE 0      fe      Fe  1.971
Fe       3.708730685    3.708730685    0.000000000 CORE 0      fe      Fe  1.971
Fe       3.708730685    3.708730685    3.708730685 CORE 0      fe      Fe  1.971
Fe       1.854365343    1.854365343    1.854365343 CORE 0      fe      Fe  1.971
Fe       1.854365343    1.854365343    5.563096028 CORE 0      fe      Fe  1.971
Fe       1.854365343    5.563096028    1.854365343 CORE 0      fe      Fe  1.971
Fe       1.854365343    5.563096028    5.563096028 CORE 0      fe      Fe  1.971
Fe       5.563096028    1.854365343    1.854365343 CORE 0      fe      Fe  1.971
Fe       5.563096028    1.854365343    5.563096028 CORE 0      fe      Fe  1.971
Fe       5.563096028    5.563096028    1.854365343 CORE 0      fe      Fe  1.971
Fe       5.563096028    5.563096028    5.563096028 CORE 0      fe      Fe  1.971
O        1.854365343    1.854365343    0.000000000 CORE 0      o       O   0.513
O        1.854365343    1.854365343    3.708730685 CORE 0      o       O   0.513
O        1.854365343    5.563096028    0.000000000 CORE 0      o       O   0.513
O        1.854365343    5.563096028    3.708730685 CORE 0      o       O   0.513
O        5.563096028    1.854365343    0.000000000 CORE 0      o       O   0.513
O        5.563096028    1.854365343    3.708730685 CORE 0      o       O   0.513
O        5.563096028    5.563096028    0.000000000 CORE 0      o       O   0.513
O        5.563096028    5.563096028    3.708730685 CORE 0      o       O   0.513
O        0.000000000    1.854365343    1.854365343 CORE 0      o       O   0.513
O        0.000000000    1.854365343    5.563096028 CORE 0      o       O   0.513
O        0.000000000    5.563096028    1.854365343 CORE 0      o       O   0.513
O        0.000000000    5.563096028    5.563096028 CORE 0      o       O   0.513
O        3.708730685    1.854365343    1.854365343 CORE 0      o       O   0.513
O        3.708730685    1.854365343    5.563096028 CORE 0      o       O   0.513
O        3.708730685    5.563096028    1.854365343 CORE 0      o       O   0.513
O        3.708730685    5.563096028    5.563096028 CORE 0      o       O   0.513
O        1.854365343    0.000000000    1.854365343 CORE 0      o       O   0.513
O        1.854365343    0.000000000    5.563096028 CORE 0      o       O   0.513
O        1.854365343    3.708730685    1.854365343 CORE 0      o       O   0.513
O        1.854365343    3.708730685    5.563096028 CORE 0      o       O   0.513
O        5.563096028    0.000000000    1.854365343 CORE 0      o       O   0.513
O        5.563096028    0.000000000    5.563096028 CORE 0      o       O   0.513
O        5.563096028    3.708730685    1.854365343 CORE 0      o       O   0.513
O        5.563096028    3.708730685    5.563096028 CORE 0      o       O   0.513
end
end
